General Information of the Compound
Compound ID
CP0436503
Compound Name
10-Hydroxy-6-methyl-1H-pyrido[3'4':4,5]pyrrolo-[2,3-a]pyrrolo[3,4-c]carbazole-5,7-(6H,12H)-dione
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Structure
Formula
C20H12N4O3
Molecular Weight
356.341
Canonical SMILES
CN1C(=O)c2c(C1=O)c1c3cnccc3[nH]c1c1[nH]c3cc(O)ccc3c21
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InChI
InChI=1S/C20H12N4O3/c1-24-19(26)15-13-9-3-2-8(25)6-12(9)23-17(13)18-14(16(15)20(24)27)10-7-21-5-4-11(10)22-18/h2-7,22-23,25H,1H3
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InChIKey
GQBYPCJSOCUMCR-UHFFFAOYSA-N
Physicochemical Property
logP
3.282
Rotatable Bonds
0
Heavy Atom Count
27
Polar Areas
102.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44576328
ChEMBL ID
CHEMBL494041
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00865, Serine/threonine-protein kinase Chk1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5000 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 16200 nM
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